Collect. Czech. Chem. Commun. 1994, 59, 505-516

Electron Pairing and Chemical Bonds

Robert Ponec

Institute of Chemical Process Fundamentals, Academy of Sciences of Czech Republic, 165 02 Prague 6-Suchdol, Czech Republic


The recently proposed population analysis of pair densities is applied to the investigation of molecular structure of several simple molecules. The values of pairon populations straightforwardly reproduce the classical structural formula including the multiplicity of the bonds and provide thus the so far missing link between quantum chemical and Lewis's classical picture of bonding. As demonstrated, the formalism of the proposed approach provides strong theoretical evidence for the frequently expected but so far elusive role of electron pairing in chemical bonding.